ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

C16H16F3NO2 — CID 16738654

IUPACethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C16H16F3NO2/c1-2-22-15(21)14-11-5-3-4-10(11)12-8-9(16(17,18)19)6-7-13(12)20-14/h3-4,6-8,10-11,14,20H,2,5H2,1H3
InChIKeyPUEWEHOAOWONJT-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.72
Rot. Bonds2

About ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate

ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (PubChem CID 16738654) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
PubChem CID16738654
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Nameethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
SMILESCCOC(=O)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C16H16F3NO2/c1-2-22-15(21)14-11-5-3-4-10(11)12-8-9(16(17,18)19)6-7-13(12)20-14/h3-4,6-8,10-11,14,20H,2,5H2,1H3
InChIKeyPUEWEHOAOWONJT-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The IUPAC name of ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate (CID 16738654) is ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The canonical SMILES for ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is CCOC(=O)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
The InChIKey is PUEWEHOAOWONJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-2-22-15(21)14-11-5-3-4-10(11)12-8-9(16(17,18)19)6-7-13(12)20-14/h3-4,6-8,10-11,14,20H,2,5H2,1H3.
What are the key properties of ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate?
ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate is sourced from PubChem (CID 16738654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).